Vitisin C

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	237dba1a-94c6-473d-8b5b-425a0a38a5a8
Taxonomy	Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name	5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILES (Canonical)	C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)C=CC4=CC5=C(C=C4)OC(C5C6=C7C(C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
SMILES (Isomeric)	C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C/C4=CC5=C(C=C4)O[C@H]([C@H]5C6=C7[C@@H]([C@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
InChI	InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52+,54+,55+,56-/m0/s1
InChI Key	WZKKRZSJTLGPHH-WHSOPTDBSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₆H₄₂O₁₂
Molecular Weight	906.90 g/mol
Exact Mass	906.26762677 g/mol
Topological Polar Surface Area (TPSA)	210.00 Å²
XlogP	10.00

Synonyms

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(+)-vitisin C

180580-73-8

M2HXT5SWE2

1,3-Benzenediol, 5-((2R,2S,3S,3S)-5-((1E)-2-((2S,3S)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-4-benzofuranyl)ethenyl)-2,2,3,3-tetrahydro-6-hydroxy-2,2-bis(4-hydroxyphenyl)(3,4-bibenzofuran)-3-yl)-

5-((2R,2S,3S,3S)-5-((1E)-2-((2S,3S)-3-(3,5-Dihydroxyphenyl)-2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-4-benzofuranyl)ethenyl)-2,2,3,3-tetrahydro-6-hydroxy-2,2-bis(4-hydroxyphenyl)(3,4-bibenzofuran)-3-yl)-1,3-benzenediol

5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

UNII-M2HXT5SWE2

CHEMBL442911

DTXSID10583213

CHEBI:192464

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.96%	91.11%
CHEMBL3194	P02766	Transthyretin	92.87%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	90.97%	98.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.15%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.32%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.33%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.28%	99.15%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.15%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	86.06%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.31%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.15%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.13%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.09%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	81.75%	83.82%
CHEMBL2581	P07339	Cathepsin D	81.64%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.74%	99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Artemisia pedemontana subsp. assoana

Astragalus sempervirens

Calostephane divaricata